On the crystalline structure of orthorhombic SrRuO3: A benchmark study of DFT functionals

By investigating the crystalline structure of ground-state orthorhombic SrRuO3, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA), generalized-gradient approximation (GGA), and hybrid functional families. Recent experimental success in stabilizing tetragonal and monoclinic phases of SrRuO3 at room temperature sheds a new light on the ability to accurately describe geometry of this material by applying first-principles calculations. Therefore, our work is aimed to analyse the performance of different DFT functicinals and provide some recommendations for future research of SrRuO3. A comparison of the obtained results to the low-temperature experimental data indicates that revised GGAs for solids are the best choice for the lattice constants and volume due to their high accuracy and low computational cost. However, when tilting and rotation angles are considered, a combination of the revised GGAs with the hybrid scheme becomes the most preferable option. It is important to note that a worse performance of LDA functional is somewhat compensated by its realistic reproduction of electronic and magnetic structure of SrRuO3, making it a strong competitor if the physical features are also taken into account. (C) 2016 Elsevier B.V. All rights reserved.